(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid

C20H25ClF3N5O7S — CID 68628579

About (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid (PubChem CID 68628579) has the molecular formula C20H25ClF3N5O7S and a molecular weight of 571.96 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68628579
• Molecular Formula: C20H25ClF3N5O7S
• Molecular Weight: 571.96 g/mol
• Exact Mass: 571.11
• IUPAC Name: (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(C(=O)[C@@H](NS(=O)(=O)c2cccc(N3CCCC3=O)c2Cl)C(N)=O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H24ClN5O5S.C2HF3O2/c1-22-8-10-23(11-9-22)18(27)16(17(20)26)21-30(28,29)13-5-2-4-12(15(13)19)24-7-3-6-14(24)25;3-2(4,5)1(6)7/h2,4-5,16,21H,3,6-11H2,1H3,(H2,20,26);(H,6,7)/t16-;/m0./s1
• InChIKey: JPRILMHKYZYXOX-NTISSMGPSA-N
• XLogP: 0.01
• TPSA: 170.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.96
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid (CID 68628579) is (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)[C@@H](NS(=O)(=O)c2cccc(N3CCCC3=O)c2Cl)C(N)=O)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is JPRILMHKYZYXOX-NTISSMGPSA-N. The full InChI is InChI=1S/C18H24ClN5O5S.C2HF3O2/c1-22-8-10-23(11-9-22)18(27)16(17(20)26)21-30(28,29)13-5-2-4-12(15(13)19)24-7-3-6-14(24)25;3-2(4,5)1(6)7/h2,4-5,16,21H,3,6-11H2,1H3,(H2,20,26);(H,6,7)/t16-;/m0./s1.

What are the key properties of (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid?

(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 571.96 g/mol, XLogP of 0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68628579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).